MMsINC Database Search


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MMsINC code: MMs02233846

Type: Neutral
Formula: C₂₃H₃₀N₄+2

SMILES:

[nH+]1c2c(c3c4c(n(c3cc2)CC)cccc4)c(NCCC[NH+](C)C)cc1C

InChI:

InChI=1/C23H28N4/c1-5-27-20-10-7-6-9-17(20)22-21(27)12-11-18-23(22)19(15-16(2)25-18)24-13-8-14-26(3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.113 kcal/mol

Physical Properties
Molecular Weight: 362.521 g/mol	logS: -4.49195	SlogP: 3.30302	Reactive groups: 0

Topological Properties
Globularity: 0.0511169	Sterimol/B1: 3.19178	Sterimol/B2: 3.80107	Sterimol/B3: 3.93763
Sterimol/B4: 10.2019	Sterimol/L: 16.8303

Surface and Volume Properties
Accessible surface: 660.258	Positive charged surface: 495.687	Negative charged surface: 151.868	Volume: 390.75
Hydrophobic surface: 544.294	Hydrophilic surface: 115.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02233848
NCID-ZINC01574843